[(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

C36H50BrN3O7 — CID 23871860

About [(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

[(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23871860) has the molecular formula C36H50BrN3O7 and a molecular weight of 716.71 g/mol. Its IUPAC name is [(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• PubChem CID: 23871860
• Molecular Formula: C36H50BrN3O7
• Molecular Weight: 716.71 g/mol
• Exact Mass: 715.28
• IUPAC Name: [(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• SMILES: C=CCCC(=O)OC[C@@H](NC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N(CCCCCO)[C@@H]3C(=O)N(CC=C)CCCCC)c1ccccc1
• InChI: InChI=1S/C36H50BrN3O7/c1-4-7-13-20-39(19-6-3)35(45)32-36-23-26(37)31(47-36)29(30(36)34(44)40(32)21-14-10-15-22-41)33(43)38-27(25-16-11-9-12-17-25)24-46-28(42)18-8-5-2/h5-6,9,11-12,16-17,26-27,29-32,41H,2-4,7-8,10,13-15,18-24H2,1H3,(H,38,43)/t26?,27-,29-,30+,31-,32-,36+/m1/s1
• InChIKey: QDMQXGZYABVWOL-RVWZBWQFSA-N
• XLogP: 4.47
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.71
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The IUPAC name of [(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23871860) is [(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

What is the SMILES notation for [(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The canonical SMILES for [(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is C=CCCC(=O)OC[C@@H](NC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N(CCCCCO)[C@@H]3C(=O)N(CC=C)CCCCC)c1ccccc1.

What is the InChIKey of [(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The InChIKey is QDMQXGZYABVWOL-RVWZBWQFSA-N. The full InChI is InChI=1S/C36H50BrN3O7/c1-4-7-13-20-39(19-6-3)35(45)32-36-23-26(37)31(47-36)29(30(36)34(44)40(32)21-14-10-15-22-41)33(43)38-27(25-16-11-9-12-17-25)24-46-28(42)18-8-5-2/h5-6,9,11-12,16-17,26-27,29-32,41H,2-4,7-8,10,13-15,18-24H2,1H3,(H,38,43)/t26?,27-,29-,30+,31-,32-,36+/m1/s1.

What are the key properties of [(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

[(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate has a molecular weight of 716.71 g/mol, XLogP of 4.47, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is sourced from PubChem (CID 23871860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).